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CHEMDIV-ZINC06818482

 MMsINC code: MMs01041992
Type: Ionized
Formula: C20H19FN3O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc([nH]c1C)-c1ccc(F)cc
1
InChI:   InChI=1/C20H20FN3O3S/c1-13-18(12-19(24-13)15-4-6-16(21)7-5-15)20(25)23-11-10-14-2-8-17(9-3-14)28(22,26)27/h2-9,12H,10-11H2,1H3,(H4,22,23,24,25,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.454 g/mol  logS: -5.05815  SlogP: 3.07329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321151  Sterimol/B1: 1.969  Sterimol/B2: 3.31316  Sterimol/B3: 3.96154
  Sterimol/B4: 9.07468  Sterimol/L: 20.8213 
 
 Surface and Volume Properties
  Accessible surface: 674.108  Positive charged surface: 331.332  Negative charged surface: 342.776  Volume: 359.125
  Hydrophobic surface: 504.376  Hydrophilic surface: 169.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01041991
CHEMDIV-ZINC06818482